ID: ALA5203773

Max Phase: Preclinical

Molecular Formula: C18H11NO4

Molecular Weight: 305.29

Representations

Canonical SMILES:  COc1ccccc1-c1nc2c(o1)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C18H11NO4/c1-22-13-9-5-4-8-12(13)18-19-14-15(20)10-6-2-3-7-11(10)16(21)17(14)23-18/h2-9H,1H3

Standard InChI Key:  CIHKYOOXSZSUBY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 305.29

Molecular Weight (Monoisotopic): 305.0688

AlogP: 3.13

#Rotatable Bonds: 2

Polar Surface Area: 69.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.05

References

1. Tan L, Shan H, Han C, Zhang Z, Shen J, Zhang X, Xiang H, Lu K, Qi C, Li Y, Zhuang G, Chen G, Tan L..  (2022)  Discovery of Potent OTUB1/USP8 Dual Inhibitors Targeting Proteostasis in Non-Small-Cell Lung Cancer.,  65  (20.0): [PMID:36221183] [10.1021/acs.jmedchem.2c00408]

Source

Source(1):

• Scientific Literature